1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

C15H17N3O4S2 — CID 2352673

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)C[C@H](C)O1
InChIInChI=1S/C15H17N3O4S2/c1-9-6-17(7-10(2)22-9)14(19)8-23-15-16-12-4-3-11(18(20)21)5-13(12)24-15/h3-5,9-10H,6-8H2,1-2H3/t9-,10+
InChIKeyJDSHPJUFWJGPDF-AOOOYVTPSA-N
MW367.45 g/mol
LogP2.93
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 2352673) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
PubChem CID2352673
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)C[C@H](C)O1
InChIInChI=1S/C15H17N3O4S2/c1-9-6-17(7-10(2)22-9)14(19)8-23-15-16-12-4-3-11(18(20)21)5-13(12)24-15/h3-5,9-10H,6-8H2,1-2H3/t9-,10+
InChIKeyJDSHPJUFWJGPDF-AOOOYVTPSA-N
XLogP2.93
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2381977
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one
CID 7854243
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916342
N,N-bis(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916047
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046
N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
N-(cyclopropylmethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
CID 7854269
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 2352673) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is C[C@@H]1CN(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)C[C@H](C)O1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
The InChIKey is JDSHPJUFWJGPDF-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-9-6-17(7-10(2)22-9)14(19)8-23-15-16-12-4-3-11(18(20)21)5-13(12)24-15/h3-5,9-10H,6-8H2,1-2H3/t9-,10+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2352673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).